1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 779904
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCc2ncccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCc1ccccn1
• InChI: InChI=1S/C20H32N4O2/c1-22-9-4-10-23(12-11-22)13-17-14-24(15-18(17)16-25)20(26)7-6-19-5-2-3-8-21-19/h2-3,5,8,17-18,25H,4,6-7,9-16H2,1H3/t17-,18-/m1/s1
• InChIKey: VHGPTYSLGIFXBD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.371438
• LogD (pH = 7.4): -2.7856066
• Log P: -0.686459
• 摩尔折射率: 103.7878 cm^3
• 极化性: 40.475025 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -1.45
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6