[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 717973
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1c2c(ncc1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C22H32N4O/c1-24-9-4-10-25(12-11-24)14-19-15-26(16-20(19)17-27)13-18-7-8-23-22-6-3-2-5-21(18)22/h2-3,5-8,19-20,27H,4,9-17H2,1H3/t19-,20-/m1/s1
• InChIKey: FMWXGLVJOACMNY-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.5637417
• LogD (pH = 7.4): -2.9471538
• Log P: 1.0336224
• 摩尔折射率: 111.3083 cm^3
• 极化性: 44.683857 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.48
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5