3-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 334777
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C22H30N2O2/c25-21(23-12-4-5-13-23)9-8-17-10-14-24(15-11-17)22(26)20-16-19(20)18-6-2-1-3-7-18/h1-3,6-7,17,19-20H,4-5,8-16H2/t19-,20+/m0/s1
• InChIKey: YSWPNKRZIHXKNC-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3701704
• LogD (pH = 7.4): 2.3701708
• Log P: 2.3701708
• 摩尔折射率: 103.0167 cm^3
• 极化性: 40.022568 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 1.14
• LOG S: -4.23
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5