3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 503637
• 分子式: C17H30N4O4
• 平均质量: 354.4445
• 单一同位素质量: 354.22670546
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H]1NC[C@@H](C1)O)CC2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC2(OC1=O)CCN(CC2)C(=O)[C@H]1NC[C@@H](C1)O)C
• InChI: InChI=1S/C17H30N4O4/c1-19(2)6-3-7-21-12-17(25-16(21)24)4-8-20(9-5-17)15(23)14-10-13(22)11-18-14/h13-14,18,22H,3-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: PLTKSKNZLHREAV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(dimethylamino)propyl]-8-[(4R)-4-hydroxy-L-prolyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.82619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -8.32036
• LogD (pH = 7.4): -5.527401
• Log P: -1.9005898
• 摩尔折射率: 93.1488 cm^3
• 极化性: 36.694023 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.21
• LOG S: -2.06
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5