(3aR,4aR,5R,8aR,9aR)-3-({[2-(dimethylamino)ethyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase编号: 206494
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1([C@H]([C@]3(OC3)CCC1)C2)C)CNCCN(C)C
• Canonical SMILES: CN(CCNCC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCC[C@]21OC2)C
• InChI: InChI=1S/C19H32N2O3/c1-18-5-4-6-19(12-23-19)16(18)9-13-14(11-20-7-8-21(2)3)17(22)24-15(13)10-18/h13-16,20H,4-12H2,1-3H3/t13-,14?,15-,16-,18-,19+/m1/s1
• InChIKey: HSZUQBRKIIWDTG-ZCQHQITFSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aR,5R,8aR,9aR)-3-({[2-(dimethylamino)ethyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC传统名: (3aR,4aR,5R,8aR,9aR)-3-({[2-(dimethylamino)ethyl]amino}methyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

登记号

• PubChem SID: 164262404
• PubChem CID: 16401619

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.904175
• LogD (pH = 7.4): -0.7918104
• Log P: 1.4271247
• 摩尔折射率: 92.5581 cm^3
• 极化性: 37.321224 Å^3
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds