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

• ChemBase编号: 622340
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(nn(cc1)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C17H29N5O2/c1-19-5-3-6-21(9-8-19)10-14-11-22(12-15(14)13-23)17(24)16-4-7-20(2)18-16/h4,7,14-15,23H,3,5-6,8-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: HATFCIZKTQHBPC-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-(1-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5662475
• LogD (pH = 7.4): -2.9999285
• Log P: -0.9537262
• 摩尔折射率: 106.2475 cm^3
• 极化性: 36.06929 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.73
• LOG S: -0.62
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4