7-methyl-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 410627
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1cc3c(cc1C)OCCO3)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C20H29N3O3/c1-15-12-17-18(26-11-10-25-17)13-16(15)14-23-8-4-20(5-9-23)19(24)21-6-3-7-22(20)2/h12-13H,3-11,14H2,1-2H3,(H,21,24)
• InChIKey: DRQAIKWJWZXYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.0984125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0743978
• LogD (pH = 7.4): -0.49771684
• Log P: 0.97930133
• 摩尔折射率: 101.7901 cm^3
• 极化性: 39.459408 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: 1.35
• LOG S: -2.97
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2