4-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 715240
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C21H32N2O3/c1-15-20(2,3)17-6-7-21(15,13-17)19(25)23-8-4-5-16(14-23)18(24)22-9-11-26-12-10-22/h16-17H,1,4-14H2,2-3H3
• InChIKey: XWHMXDOSTXIJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidine-3-carbonyl)morpholine
• 别名: 4-({1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]-3-piperidinyl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6426632
• LogD (pH = 7.4): 1.6426715
• Log P: 1.6426715
• 摩尔折射率: 100.3757 cm^3
• 极化性: 39.36666 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -1.44
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2