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

• ChemBase编号: 415389
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)n(c(cc1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc(n1C)C
• InChI: InChI=1S/C19H32N4O2/c1-15-5-6-18(21(15)3)19(25)23-12-16(17(13-23)14-24)11-22-8-4-7-20(2)9-10-22/h5-6,16-17,24H,4,7-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: UURVQMYYQWRCMK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1,5-dimethyl-1H-pyrrole-2-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1,5-dimethylpyrrole-2-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(1,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9943027
• LogD (pH = 7.4): -2.4672983
• Log P: -0.34431395
• 摩尔折射率: 102.3988 cm^3
• 极化性: 38.712025 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: -1.4
• LOG S: -1.85
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 4