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

• ChemBase编号: 336722
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)c2c3c(ncc2)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)c1ccnc2c1cccc2
• InChI: InChI=1S/C22H30N4O2/c1-24-9-4-10-25(12-11-24)13-17-14-26(15-18(17)16-27)22(28)20-7-8-23-21-6-3-2-5-19(20)21/h2-3,5-8,17-18,27H,4,9-16H2,1H3/t17-,18-/m1/s1
• InChIKey: XCWUZFFBLGDLRO-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-(quinoline-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(quinoline-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(quinolin-4-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2372546
• LogD (pH = 7.4): -1.6833371
• Log P: 0.39021808
• 摩尔折射率: 111.6374 cm^3
• 极化性: 44.105064 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: -0.38
• LOG S: -2.97
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4