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

• ChemBase编号: 830433
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-24-9-4-10-25(12-11-24)13-18-14-26(15-19(18)16-27)22(28)21-8-7-17-5-2-3-6-20(17)23-21/h2-3,5-8,18-19,27H,4,9-16H2,1H3/t18-,19-/m1/s1
• InChIKey: VUSIMQOTVVVNKK-RTBURBONSA-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-(quinoline-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(quinolin-2-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8426657
• LogD (pH = 7.4): -1.281891
• Log P: 0.7760684
• 摩尔折射率: 111.2654 cm^3
• 极化性: 44.10752 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.13
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4