3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-[(3-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 573213
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(ccc1)C)CC2)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)Cc1cccc(c1)C)C
• InChI: InChI=1S/C24H38N4O2/c1-20-6-4-7-21(16-20)17-27-14-9-24(10-15-27)19-28(23(29)30-24)12-5-11-26-13-8-22(18-26)25(2)3/h4,6-7,16,22H,5,8-15,17-19H2,1-3H3
• InChIKey: WWIOURAPJDVRLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-[(3-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-[(3-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(3-methylbenzyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.532393
• LogD (pH = 7.4): -1.4221419
• Log P: 2.0987499
• 摩尔折射率: 122.3786 cm^3
• 极化性: 47.69606 Å^3
• 极化表面积: 39.26 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.55
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7