[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 821159
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C20H34N4O2/c1-15-10-19(16(2)22(15)4)20(26)24-12-17(18(13-24)14-25)11-23-7-5-6-21(3)8-9-23/h10,17-18,25H,5-9,11-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: BOXZLOMAPBNGQJ-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-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,2,5-trimethylpyrrole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1,2,5-trimethyl-1H-pyrrol-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): -3.6995208
• LogD (pH = 7.4): -2.154766
• Log P: -0.06475374
• 摩尔折射率: 107.671 cm^3
• 极化性: 40.474743 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: -0.57
• LOG S: -2.67
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 4