3,7-dimethyl-11-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 763395
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: C12(N(CCCN(C1)Cc1cc(c(cc1)OCC=C)CC=C)C)CCN(CC2)C
• Canonical SMILES: C=CCc1cc(ccc1OCC=C)CN1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C24H37N3O/c1-5-8-22-18-21(9-10-23(22)28-17-6-2)19-27-14-7-13-26(4)24(20-27)11-15-25(3)16-12-24/h5-6,9-10,18H,1-2,7-8,11-17,19-20H2,3-4H3
• InChIKey: GZTYUXCZJKOTRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3,7-dimethyl-11-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-[3-allyl-4-(allyloxy)benzyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5699909
• LogD (pH = 7.4): 0.35831773
• Log P: 3.444446
• 摩尔折射率: 120.7701 cm^3
• 极化性: 46.85069 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.71
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7