4-[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-phenylbutan-1-one

• ChemBase编号: 686338
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCC(=O)c1ccccc1)CC1CC1
• Canonical SMILES: O=C(c1ccccc1)CCCN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H30N2O/c24-21(19-5-2-1-3-6-19)7-4-12-22-13-18-10-11-20(16-22)23(15-18)14-17-8-9-17/h1-3,5-6,17-18,20H,4,7-16H2/t18-,20+/m0/s1
• InChIKey: RUKOLZHLKXAJDA-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-phenylbutan-1-one
• IUPAC传统名: 4-[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-phenylbutan-1-one
• 别名: 4-[(1S*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-1-phenyl-1-butanone

理论计算性质

JChem

• Acid pKa: 16.345318
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.50126845
• LogD (pH = 7.4): 0.9518567
• Log P: 3.1458488
• 摩尔折射率: 99.1577 cm^3
• 极化性: 38.899223 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.19
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7