1-(adamantan-2-yl)-4-[(2S,4S)-4-[(4-methoxyphenyl)sulfanyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carbonyl]piperazine

• ChemBase编号: 442089
• 分子式: C37H45N3O2S
• 平均质量: 595.8371
• 单一同位素质量: 595.3232487
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1ccc(cc1)OC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C37H45N3O2S/c1-42-32-8-10-33(11-9-32)43-34-22-35(40(24-34)23-25-6-7-28-4-2-3-5-29(28)17-25)37(41)39-14-12-38(13-15-39)36-30-18-26-16-27(20-30)21-31(36)19-26/h2-11,17,26-27,30-31,34-36H,12-16,18-24H2,1H3/t26?,27?,30?,31?,34-,35-,36?/m0/s1
• InChIKey: VMCAVGZEJDNWLP-HIDUATBNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-2-yl)-4-[(2S,4S)-4-[(4-methoxyphenyl)sulfanyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carbonyl]piperazine
• IUPAC传统名: 1-(adamantan-2-yl)-4-[(2S,4S)-4-[(4-methoxyphenyl)sulfanyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carbonyl]piperazine
• 别名: 1-(2-adamantyl)-4-[(4S)-4-[(4-methoxyphenyl)thio]-1-(2-naphthylmethyl)-L-prolyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8205574
• LogD (pH = 7.4): 4.2207904
• Log P: 6.1923494
• 摩尔折射率: 176.0498 cm^3
• 极化性: 70.499084 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 8.19
• LOG S: -5.55
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6