1-[(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 853640
• 分子式: C30H37N3O3S
• 平均质量: 519.69808
• 单一同位素质量: 519.25556306
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N1CCCN(CC1)C)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C30H37N3O3S/c1-31-15-6-16-32(18-17-31)30(34)28-19-25(37-24-12-10-23(35-2)11-13-24)21-33(28)20-22-9-14-29(36-3)27-8-5-4-7-26(22)27/h4-5,7-14,25,28H,6,15-21H2,1-3H3/t25-,28+/m1/s1
• InChIKey: UNUADIZIMBFRHL-NAKRPHOHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-[(4-methoxy-1-naphthyl)methyl]-4-[(4-methoxyphenyl)thio]-L-prolyl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.860401
• LogD (pH = 7.4): 2.5472872
• Log P: 3.9188354
• 摩尔折射率: 151.9282 cm^3
• 极化性: 60.441116 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 5.2
• LOG S: -3.08
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5