1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 323515
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1(C(=O)Cn2nccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cn1cccn1
• InChI: InChI=1S/C17H29N5O2/c1-19-5-3-6-20(9-8-19)10-15-11-21(12-16(15)14-23)17(24)13-22-7-2-4-18-22/h2,4,7,15-16,23H,3,5-6,8-14H2,1H3/t15-,16-/m1/s1
• InChIKey: BOELFEVNDHWNQJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(pyrazol-1-yl)ethanone
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1H-pyrazol-1-ylacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1581078
• LogD (pH = 7.4): -3.6177096
• Log P: -1.5191761
• 摩尔折射率: 105.4479 cm^3
• 极化性: 36.35135 Å^3
• 极化表面积: 64.84 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: -1.1
• LOG S: -2.02
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5