[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1-methyl-1H-indole-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 586597
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)cn(c2c1cccc2)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H32N4O2/c1-23-8-5-9-25(11-10-23)12-17-13-26(14-18(17)16-27)22(28)20-15-24(2)21-7-4-3-6-19(20)21/h3-4,6-7,15,17-18,27H,5,8-14,16H2,1-2H3/t17-,18-/m1/s1
• InChIKey: VQOZTQMDBSSEHM-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.072934
• LogD (pH = 7.4): -1.5210431
• Log P: 0.5550015
• 摩尔折射率: 113.6993 cm^3
• 极化性: 44.45551 Å^3
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.18
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 4