N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 329590
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(C(=O)NCc2c(cc3c(c2)OCCO3)OC)CC2(C1)CCNCC2)C
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)C1CC2(CN1C)CCNCC2
• InChI: InChI=1S/C20H29N3O4/c1-23-13-20(3-5-21-6-4-20)11-15(23)19(24)22-12-14-9-17-18(10-16(14)25-2)27-8-7-26-17/h9-10,15,21H,3-8,11-13H2,1-2H3,(H,22,24)
• InChIKey: RYMCFKYRPZDKGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.959181
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.44133
• LogD (pH = 7.4): -3.192142
• Log P: 0.3856038
• 摩尔折射率: 102.211 cm^3
• 极化性: 40.22393 Å^3
• 极化表面积: 72.06 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: 6
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.26
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 4