[(3R,4R)-1-(2-methoxypyridine-3-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 549428
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)c2c(nccc2)OC)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cccnc1OC
• InChI: InChI=1S/C19H30N4O3/c1-21-7-4-8-22(10-9-21)11-15-12-23(13-16(15)14-24)19(25)17-5-3-6-20-18(17)26-2/h3,5-6,15-16,24H,4,7-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: STRLPVWZVHEAKC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-methoxypyridine-3-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-methoxypyridine-3-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(2-methoxypyridin-3-yl)carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1642976
• LogD (pH = 7.4): -2.6009126
• Log P: -0.54832274
• 摩尔折射率: 102.3359 cm^3
• 极化性: 39.112686 Å^3
• 极化表面积: 69.14 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: 6
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.56
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5