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

• ChemBase编号: 614773
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)[nH]nc(c1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H29N5O2/c1-13-8-16(19-18-13)17(24)22-10-14(15(11-22)12-23)9-21-5-3-4-20(2)6-7-21/h8,14-15,23H,3-7,9-12H2,1-2H3,(H,18,19)/t14-,15-/m1/s1
• InChIKey: WSFJRYKFBJCVPL-HUUCEWRRSA-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-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(5-methyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 10.034469
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.0486326
• LogD (pH = 7.4): -3.5064406
• Log P: -1.9107567
• 摩尔折射率: 95.8725 cm^3
• 极化性: 36.06735 Å^3
• 极化表面积: 75.7 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: 2
• Log P: -2.12
• LOG S: -1.15
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 4