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

• ChemBase编号: 630907
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cc2c(nccc2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H32N4O/c1-24-8-3-9-25(11-10-24)14-20-15-26(16-21(20)17-27)13-18-5-6-22-19(12-18)4-2-7-23-22/h2,4-7,12,20-21,27H,3,8-11,13-17H2,1H3/t20-,21-/m1/s1
• InChIKey: OBWOAJRSNVHXDP-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-(quinolin-6-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.4805384
• LogD (pH = 7.4): -2.7232704
• Log P: 1.0336224
• 摩尔折射率: 111.3083 cm^3
• 极化性: 44.683083 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.48
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5