1-methyl-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 454635
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(N(CCN(C1)Cc1cc3c(cc1C)OCCO3)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C20H29N3O3/c1-15-11-17-18(26-10-9-25-17)12-16(15)13-23-8-7-22(2)20(14-23)4-3-19(24)21-6-5-20/h11-12H,3-10,13-14H2,1-2H3,(H,21,24)
• InChIKey: HBHWCOQLSVPLAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.464552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.170568
• LogD (pH = 7.4): -0.62562346
• Log P: 1.0806774
• 摩尔折射率: 101.3635 cm^3
• 极化性: 39.459404 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.43
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2