[(3R,4R)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 626074
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)nc(nc2c1CCC2)N
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)c1nc(N)nc2c1CCC2
• InChI: InChI=1S/C19H31N5O/c20-19-21-17-7-5-6-16(17)18(22-19)24-11-14(15(12-24)13-25)10-23-8-3-1-2-4-9-23/h14-15,25H,1-13H2,(H2,20,21,22)/t14-,15-/m1/s1
• InChIKey: VCFKTTFORFJJHN-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-(1-azepanylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.415093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2487094
• LogD (pH = 7.4): -0.909036
• Log P: 1.8328791
• 摩尔折射率: 103.182 cm^3
• 极化性: 38.242146 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.44
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4