(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 720093
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C21H30N4O2/c1-13-5-6-14(2)19-18(13)15(3)20(22-19)21(27)25-11-16(17(26)12-25)24-9-7-23(4)8-10-24/h5-6,16-17,22,26H,7-12H2,1-4H3/t16-,17-/m0/s1
• InChIKey: MROLJFIRJSPMQV-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methyl-1-piperazinyl)-1-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.878924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38737366
• LogD (pH = 7.4): 1.3574262
• Log P: 1.9539368
• 摩尔折射率: 108.7503 cm^3
• 极化性: 42.45709 Å^3
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.69
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 2