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

• ChemBase编号: 410568
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)c2n(C3CC3)ccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C20H32N4O2/c1-21-7-3-8-22(11-10-21)12-16-13-23(14-17(16)15-25)20(26)19-4-2-9-24(19)18-5-6-18/h2,4,9,16-18,25H,3,5-8,10-15H2,1H3/t16-,17-/m1/s1
• InChIKey: UJQSNIYOOUDJGN-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-cyclopropyl-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-cyclopropylpyrrole-2-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.724905
• LogD (pH = 7.4): -2.1937068
• Log P: -0.07831073
• 摩尔折射率: 104.4603 cm^3
• 极化性: 39.902966 Å^3
• 极化表面积: 51.95 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: -1.59
• LOG S: -1.78
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 5