[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-methyl-1H-indol-6-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 411091
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cc2n(ccc2cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C22H34N4O/c1-23-7-3-8-25(11-10-23)14-20-15-26(16-21(20)17-27)13-18-4-5-19-6-9-24(2)22(19)12-18/h4-6,9,12,20-21,27H,3,7-8,10-11,13-17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: GHJXHKUCGKHBPC-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-methyl-1H-indol-6-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-methylindol-6-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-methyl-1H-indol-6-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.3161736
• LogD (pH = 7.4): -2.5826323
• Log P: 1.1984059
• 摩尔折射率: 113.3702 cm^3
• 极化性: 45.028603 Å^3
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.88
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 5