[(3R,4R)-4-(azepan-1-ylmethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 655701
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1cnccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1cccnc1
• InChI: InChI=1S/C18H29N3O/c22-15-18-14-21(11-16-6-5-7-19-10-16)13-17(18)12-20-8-3-1-2-4-9-20/h5-7,10,17-18,22H,1-4,8-9,11-15H2/t17-,18-/m1/s1
• InChIKey: YFIKXCRKVJXBSQ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1104283
• LogD (pH = 7.4): -2.0365999
• Log P: 1.0461508
• 摩尔折射率: 91.0576 cm^3
• 极化性: 35.592 Å^3
• 极化表面积: 39.6 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: 1.04
• LOG S: 0.01
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5