1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 663619
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCc2nccnc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C19H30N4O2/c24-15-17-14-23(19(25)6-5-18-11-20-7-8-21-18)13-16(17)12-22-9-3-1-2-4-10-22/h7-8,11,16-17,24H,1-6,9-10,12-15H2/t16-,17-/m1/s1
• InChIKey: PXRWWQGPKPZUMM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[3-(2-pyrazinyl)propanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9533384
• LogD (pH = 7.4): -2.8830647
• Log P: -0.51627594
• 摩尔折射率: 97.4584 cm^3
• 极化性: 38.0576 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.24
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6