4-(1-ethylpiperidin-4-yl)-11-(2-methylbenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 411385
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C(=O)(N1CC2(CN(C3CCN(CC3)CC)CCO2)COCC1)c1c(C)cccc1
• Canonical SMILES: CCN1CCC(CC1)N1CCOC2(C1)COCCN(C2)C(=O)c1ccccc1C
• InChI: InChI=1S/C23H35N3O3/c1-3-24-10-8-20(9-11-24)25-13-15-29-23(16-25)17-26(12-14-28-18-23)22(27)21-7-5-4-6-19(21)2/h4-7,20H,3,8-18H2,1-2H3
• InChIKey: OMLVYMOJVALPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethylpiperidin-4-yl)-11-(2-methylbenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-(1-ethylpiperidin-4-yl)-11-(2-methylbenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-(1-ethyl-4-piperidinyl)-11-(2-methylbenzoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2628014
• LogD (pH = 7.4): -0.24034052
• Log P: 1.7334532
• 摩尔折射率: 115.8986 cm^3
• 极化性: 44.800037 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.53
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3